| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA353197
Max Phase: Preclinical
Molecular Formula: C9H10FN5O
Molecular Weight: 223.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2C/C=C(\F)CO
Standard InChI: InChI=1S/C9H10FN5O/c10-6(3-16)1-2-15-5-14-7-8(11)12-4-13-9(7)15/h1,4-5,16H,2-3H2,(H2,11,12,13)/b6-1-
Standard InChI Key: CQNGPMARAWECKD-BHQIHCQQSA-N
Associated Targets(Human)
ATH-8 cell line 300 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 223.21 | Molecular Weight (Monoisotopic): 223.0869 | AlogP: 0.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.94 | CX Basic pKa: 4.14 | CX LogP: -0.69 | CX LogD: -0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: -0.04 |
References
| 1. Xu ZQ, Qiu YL, Chokekijchai S, Mitsuya H, Zemlicka J.. (1995) Unsaturated acyclic analogues of 2'-deoxyadenosine and thymidine containing fluorine: synthesis and biological activity., 38 (6): [PMID:7699702] [10.1021/jm00006a004] |
Source
Source(1):